Dear Vasp Users and administrator.
I want to calculate the polarization with +5 ion which replace the
Ti(+4) in PbTiO3.
Charge neutrality is compensated by Pb vacancy but the calculated
super cell is too big. So I want to use of charged cell by change
the NELECT (so that the insulating state) and then, use the Berry phase method.
But is it possible to use Berry Phase Method with such a jullium model?
Or dose such calculated value make sence?
Can use Berry Phase method with charged enviroment?
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okuno
- Newbie
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Can use Berry Phase method with charged enviroment?
Last edited by okuno on Thu May 25, 2006 12:15 pm, edited 1 time in total.
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support_vasp
- Global Moderator
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- Joined: Mon Nov 18, 2019 11:00 am
Re: Can use Berry Phase method with charged enviroment?
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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